Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5052547

Structure

InChI Key JJWWUTCHOAKZPR-UHFFFAOYSA-N
Smiles CC(C)C(=O)OC(C)CC(C)=C
InChI
InChI=1S/C10H18O2/c1-7(2)6-9(5)12-10(11)8(3)4/h8-9H,1,6H2,2-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O2
Molecular Weight 170.13
AlogP 2.54
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 80118-06-5
NORMAN SUSDAT
PubChem 3018907
ChemSpider 2286321.0